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iterative minimization 1optimization algorithms 1periodic solids 1planewave implementation 1reduced density matrix functional theory 1

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physics.comp-ph2025

Applying Space-Group Symmetry to Speed up Hybrid-Functional Calculations within the Framework of Numerical Atomic Orbitals

Yu Cao, Min-Ye Zhang, Peize Lin +2

Building upon the efficient implementation of hybrid density functionals (HDFs) for large-scale periodic systems within the framework of numerical atomic orbital bases using the lo…